MMsINC Database Search


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MMsINC code: MMs01072861

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C(/C)\c1ccccc1

InChI:

InChI=1/C16H17N3S/c1-12-8-10-15(11-9-12)17-16(20)19-18-13(2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,17,19,20)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.389 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.25048	SlogP: 3.70562	Reactive groups: 0

Topological Properties
Globularity: 0.0203368	Sterimol/B1: 2.70337	Sterimol/B2: 3.08894	Sterimol/B3: 4.22956
Sterimol/B4: 5.91047	Sterimol/L: 17.3098

Surface and Volume Properties
Accessible surface: 545.939	Positive charged surface: 291.226	Negative charged surface: 254.713	Volume: 282.125
Hydrophobic surface: 447.786	Hydrophilic surface: 98.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.